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This work contributes to the estimation of new and complementary density data for carbon dioxide (CO2) confined in carbon slit pores at different conditions. Grand canonical Monte Carlo (GCMC) simulations were employed to predict the CO2 adsorption capacities in carbon slit pores of height 20, 31.6, 63.2, 94.85 and 126.5 Å at 673.15 and 873.15 K over a pressure range of 500–4000 kPa, which corresponds to steam reforming of methane process. The bulk densities of CO2 at these temperature and pressure conditions have been estimated via isothermal–isobaric ensemble MC simulations using the Elementary Physical Model. The predicted density shows an excellent agreement with the experimental data. The adsorption capacities of CO2 in all the aforementioned pores at 673.15 and 873.15 K over the pressure range of 500–4000 kPa have also been estimated in the presence of wall–fluid interactions, in addition to the fluid–fluid interactions. The study on the thermodynamic phase behaviour of confined CO2 in the presence of wall–fluid interactions showed the existence of vapour–liquid equilibria at high temperature and pressure conditions. © 2020, Indian Academy of Sciences.

World University root node

Department of Chemical Engineering

Bulletin of Materials Science

Molecular simulation study of CO2 adsorption in carbon slit pores at high temperature and pressure conditions

Diglycolamine (DGA), one of the alkanolamine solvent used in natural gas sweetening unit, produces total organic acid (TOA) anions as degraded products that has detrimental effects over the operational units. In this study, calcium alginate carbon (CAC) adsorbents were used to remove TOA anions from industrial lean DGA solvent. The adsorbents were characterized by TGA, DSC, Raman, FTIR, and SEM analysis. Effects of different parameters such as the adsorption time, adsorbent dosage, and solution temperature were examined in the batch adsorption experiments. The kinetic data were best fitted to the pseudo-second-order model, highlighting chemisorption as the rate-limiting step. This was also validated using molecular modeling by predicting the intermolecular hydrogen bond formation between the organic acid anions and the calcium alginate molecules. The TOA uptake increased with the increase in the solution temperature from 49.9 mg/g at 25 °C to 72.5 mg/g at 55 °C. The CAC beads were regenerated effectively for six adsorption–desorption cycles in a fixed-bed column. The environmentally friendly CAC adsorbent exhibited significant application potential for the removal of TOA anions from lean DGA solvents. © 2020 Elsevier B.V.

Journal of Natural Gas Science and Engineering

Removal of the total organic acid anions from an industrial lean diglycolamine solvent using a calcium alginate carbon adsorbent, and molecular modeling studies

Fire hazard is one of the main risks associated to fuel storage tanks in petroleum and in the petrochemical industries. Such a hazard includes pool fires in the storage tanks or in the bunds, fire propagation from the source tank to target tanks both in absence and in presence of wind, and also the cascading/domino effect due to confined and unconfined vapour cloud explosion and or BLEVE associated with the source tank. In the present work, a radiation shield of flowing water has been introduced at a distance from the source fuel storage tank to prevent the domino effect originating from this source tank, under fire, to the target fuel storage tanks in a tank farm. A simple one dimensional model has been developed from the steady state energy balance to simulate the safe distances (i.e. rim–rim distance) between fuel storage tanks containing class-I fuel (e.g. gasoline), both in presence and absence of a water-shield under no-wind and cross-wind conditions. The model predictions have shown that the maximum safe inter-tank separation distance of 28.42 m is anticipated at a wind velocity of 6 m/s, compared to 16.34 m in no-wind condition, beyond which the centroid of the parallelepiped (a solid-flame geometry) falls outside the base of the tilted flame geometry causing flattening of flame and a very sluggish increase in the flame tilt angle as the inverse of the Richardson number in the presence of wind velocity vector increases. Furthermore, the present one dimensional mathematical model has also been extended to show that introduction of a water-shield with an appropriate thickness (δopt) is able to prevent the propagation of radiation heat flux under both no-wind and cross-wind conditions to a much lower distance close to 8.34 m between tanks (measured from the centre of the source tank), than those predicted from the existing empirical models; viz. Point Source model and Shokrie-Beyler’s model. © 2019, Springer Science+Business Media, LLC, part of Springer Nature.

Fire Technology

Optimal Safe Layout of Fuel Storage Tanks Exposed to Pool Fire: One Dimensional Deterministic Modelling Approach

This paper reports on the determination of the flame height of a flare system using theoretical approach based on the laws of conservation of mass, momentum and energy. The set of ordinary differential equations at steady state conditions are solved numerically by fourth order Runge-Kutta method. The extent of reaction between the fuel and the entrained air has been studied by introducing the reaction mixing efficiency parameter, as the reaction rate is fixed by local entrainment rate. The reaction mixing efficiency parameter is a key measure to determine the height of the flame and its variation with the source velocity is limited by the flame width and the maximum vertical flame velocity at the tip of the flaming region. The variation of different parameters as vertical flame velocity, flame geometry and flame temperature with flame height are shown in plots. It is found that the flame geometry undergoes an initial necking up to a certain height, followed by an increase in its spread thereafter. The flame geometry and the flame dynamics depend exclusively on the burner design and the stack exit velocity. The flame height to burner diameter ratio of the jet diffusion flame is found to vary linearly with Froude number with a constant slope in the logarithmic plot. © 2018 Universidad Nacional Autonoma de Mexico. All rights reserved.

Fulltext

Journal of Applied Research and Technology

One dimensional modeling of jet diffusion flame

The phase behaviour of triangle-well (TW) fluids confined inside three types of slit pores: slit pores with or without uniform attraction and slit pores with square-well (SW) type pore-fluid interactions is studied using molecular simulations. The TW potential is chosen to model the fluid-fluid interactions as this model provides a good compromise between realism and simplicity. The simple nature of the models enables us to obtain a qualitative understanding of the effects of confinement on the vapour liquid coexistence curves (VLCCs) of the TW fluids with variable well-width. We note the significant differences in the VLCCs of the confined fluid from the bulk phase behaviour; and also the dependence of the VLCCs on the type of slit pore. These differences have been explained on the basis of the plots of local density along the axis perpendicular to the walls of the slit pore. © 2016 Elsevier B.V.

Journal of Molecular Liquids

Fluid phase equilibria of triangle-well fluids confined inside slit pores: A transition matrix Monte Carlo simulation study

The triangle-well (TW) potential is a simple model which is able to capture the essence of the intermolecular attraction in real molecules. Transition matrix Monte Carlo simulations in the grand canonical ensemble (GC-TMMC) are performed to investigate the role of the range of attraction on the features of fluid phase equilibria. As the TW potential range increases, the vapour-liquid coexistence curves shift towards a higher temperature range with the critical temperature and pressure increasing, and the critical density values decreasing. These GC-TMMC results are in excellent agreement with the predictions of Gibbs ensemble Monte Carlo and replica exchange Monte Carlo (REMC) simulations reported in literature. Using the GC-TMMC method, the vapour pressures are also computed directly from the particle number probability distributions (PNPDs). It has been noted in literature that the surface tension values are computationally more expensive and difficult to determine than other coexistence properties using molecular simulations. The PNPDs from GC-TMMC simulations along with Binder's formalism allow for the calculation of the interfacial tension with relative ease. Also, our simulation generated results for the interfacial tension are in good agreement with the literature data obtained using REMC (via the virial route) and the plots of our interfacial tension values as a function of temperature are smooth unlike the literature data. © 2016 Elsevier B.V. All rights reserved.

Chemical Physics

Prediction of fluid phase equilibria and interfacial tension of triangle-well fluids using transition matrix Monte Carlo

Grand canonical Monte Carlo simulations are performed to investigate the adsorption of argon and krypton inside weakly attractive slit pores. We examine the effects of confinement on these monoatomic fluids (modelled using the triangle-well potential) in a hard wall slit pore as also when the pore-fluid interactions are uniformly and weakly attractive. The effects of temperature and pressure on the adsorption isotherms of these confined fluids are found to be the same as those reported in literature. The equilibrium density profiles for argon and krypton exhibit both uniform distribution and layering under different conditions. In addition, for krypton, under specific conditions inside the narrow pores, we note the development of frustrated layering. © 2014 Taylor and Francis.

Molecular Simulation

A grand canonical Monte Carlo simulation study of argon and krypton confined inside weakly attractive slit pores

Grand canonical Monte Carlo simulations are used to study the behaviour of triangle-well (TW) fluids with variable well widths confined inside slit pores. The effect of individual factors influencing the properties of confined fluids such as fluid-fluid interactions, pore size and pore wall-fluid interactions are obtained using simulations as it is difficult to experimentally determine the same. An interesting observation of this study is that inside the narrow pore of slit height h* = 5 at the high-pressure condition of P* = 0.8, for the TW fluid with long-range attraction or for the fluid at a low temperature for even a short-range attraction, the density profiles show layering such that there is a sticking tendency of the particles at centre, while there is a depletion of particles near the wall (as the layers at the centre have higher density peak heights than near the walls). © 2014 Taylor & Francis.

Molecular Physics

Molecular simulation study of triangle-well fluids confined in slit pores

The present paper deals with the location of tanks in a tank farm, in chemical and allied industries. Ideally the tanks are so placed and installed that in case of fire, the neighbouring tanks could remain safe. The safe distance of separation among the tanks is calculated in no wind condition, as well as, in the presence of wind. The paper uses the methods available in literature and modifies the point source model to include the effect of wind vector on the flame height during the calculation of safe inter-tank distance. It is found that for wind velocity > 4. m/s, the modified point source model provides appropriate inter-tank distance. However, for no wind and with wind velocity < 4. m/s, the Shokri-Beyler's method provides safe inter-tank distance. © 2010 Elsevier Ltd.